Search results for: Biginelli reaction

Authors: Mohamed Abdoul-Hakim, A. Zeroual, H. Garmes

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In this work, we theoretically evaluated the reactivity of four 4-methyl-3-oxo-1,2-pyrazolidinium ylides with 2-Chlorobenzimidazole in MeOH in basic medium using DFT at the B3LYP/6-311+G(d,p) level. The analysis of the results shows that apart from its ability to retain its electrons, the deprotonated 2-Chlorobenzimidazole has a higher nucleophilic character. The reaction requires energy input to initiate the nucleophilic attack of the 2-Chlorobenzimidazole anion, and the inclusion of the solvent effect facilitates the formation of two regioisomers via an intramolecular vinyl nucleophilic substitution (SNVi). The transition states of this latter step are stabilized by charge transfer interactions σ(N-C) →σ*(C-Cl) for the more favorable regioisomer and n(N)→σ*(C-Cl) for the other regioisomer.

Keywords: benzonitrile N-oxide, DFT, intramolecular vinyl nucleophilic substitution (SNVi), 4-methyl-3-OXO-1, 2-pyrazolidinium ylides

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Authors: Sahar Iqrar, Malik Adeel Anwar, Zain Akram, Maria Noor

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Introduction: Oral lichen planus is a chronic inflammatory condition of unknown etiology. Oral lichen planus may be related with several other diseases. Grinspan's Syndrome is characterized by a triad of oral lichen planus, hypertension, and diabetes mellitus. Other associations reported in the literature are with chronic liver disease and, with dyslipidemia. The nature of these associations is still not fully understood. Material and methods: Study was conducted in Department of Oral Medicine, Fatima Memorial Hospital College of Medicine and Dentistry, Lahore, Pakistan. A total of n=89 clinically diagnosed patients of oral lichen planus of both gender and all age groups were recruited and detailed history were recorded in the designed performs. Results: A total of n=89 patients were taken with male to female ratio of 3:8 in which 24 were male and 65 females. Mean age was 48.8 ± 13.8 years. Age range of 10-74 years was seen. Among these patients suffering from oral lichen planus, 41.6% (n=37) had a positive history for hypertension with 59.5% (n=22) of these patients were taking different medication for their condition. Whereas Diabetes Mellitus was found in 24.7% (n=22) patients with 72.7% (n=16) of these patients using the hypoglycemic drug (oral or injectable) to control their blood glucose levels. Out of these n=89 lichen planus patients 21.3% had both hypertension and diabetes mellitus (fulfilling the criteria for Grinspan's Syndrome). Out of this Grinspan's Syndrome pool 94.7% (n=19) were taking drug atleast for one of the two conditions. Conclusion: As noticed form the medical history of the patients, most of them were using hypoglycemic drugs for diabetes mellitus and beta blockers, diuretics and calcium channel blockers for hypertension. These drugs are known for lichenoid reaction. Therefore, it should be ruled out at histopathological/ immunological and molecular level whether these patients are suffering from lichen planus or lichenoid drug reaction to truly declare them as patients with Grinspan’s Syndrome.

Keywords: diabetes mellitus, grinspan's syndrome, lichenoid drug reaction, oral lichen planus

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Authors: Amin Kamal Akhnoukh, Lois Zaki Kamel, Magued Mourad Barsoum

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The objective of this research is to mitigate and prevent the alkali silica reactivity (ASR) in highway construction projects. ASR is a deleterious reaction initiated when the silica content of the aggregate reacts with alkali hydroxides in cement in the presence of relatively high moisture content. The ASR results in the formation of an expansive white colored gel-like material which forms the destructive tensile stresses inside hardened concrete. In this research, different types of local aggregates available in the State of Arkansas were mixed and mortar bars were poured according to the ASTM specifications. Mortar bars expansion was measured versus time and aggregates with potential ASR problems were detected. Different types of supplementary cementitious materials (SCMs) were used in remixing mortar bars with highly reactive aggregates. Length changes for remixed bars proved that different types of SCMs can be successfully used in reducing the expansive effect of ASR. SCMs percentage by weight is highly dependent on the SCM type. The result of this study will help avoiding future losses due to ASR cracking in construction project and reduce the maintenance, repair, and replacement budgets required for highways network.

Keywords: alkali silica reaction, aggregates, misture, cracks, Mortar Bar Test, supplementary cementitious materials

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Authors: Mehdi Habibagahi, Shami Nejadi, Ata Aminfar

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A significant degradation factor that impacts the durability of concrete structures is the alkali-silica reaction. Engineers are frequently charged with the challenges of conducting a thorough safety assessment of concrete structures that have been impacted by ASR. The alkali-silica reaction has a major influence on the structural capacities of structures. In most cases, the reduction in compressive strength, tensile strength, and modulus of elasticity is expressed as a function of free expansion and crack widths. Predicting the effect of ASR on flexural strength is also relevant. In this paper, a nonlinear three-dimensional (3D) finite-element model was proposed to describe the flexural strength degradation induced byASR.Initial strains, initial stresses, initial cracks, and deterioration of material characteristics were all considered ASR factors in this model. The effects of ASR on structural performance were evaluated by focusing on initial flexural stiffness, force–deformation curve, and load-carrying capacity. Degradation of concrete mechanical properties was correlated with ASR growth using material test data conducted at Tech Lab, UTS, and implemented into the FEM for various expansions. The finite element study revealed a better understanding of the ASR-affected RC beam's failure mechanism and capacity reduction as a function of ASR expansion. Furthermore, in this study, decreasing of the residual mechanical properties due to ASRisreviewed, using as input data for the FEM model. Finally, analysis techniques and a comparison of the analysis and the experiment results are discussed. Verification is also provided through analyses of reinforced concrete beams with behavior governed by either flexural or shear mechanisms.

Keywords: alkali-silica reaction, analysis, assessment, finite element, nonlinear analysis, reinforced concrete

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Authors: Mr. Liju Elias, A. Chitharanjan Hegde

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Ni-W alloy coatings have been developed galvanostatically on copper substrate from tri-sodium citrate bath, using glycerol as the additive. The deposition conditions for production of Ni-W coatings have been optimized for peak performance of their electrocatalytic activity, namely hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). The corrosion behavior of the coatings were tested under working conditions of electrocatalysis (1M KOH). Electrocatalytic behaviours were tested by cyclic voltammetry and chrono-potentiometry techniques. Experimental results demonstrated that Ni-W coatings at low and high current densities (c. d.) showing superior performance for OER and HER respectively. The increased electrocatalytic activity for HER with increase of deposition c. d. was attributed to the phase structure, surface morphology and chemical composition of the coatings, confirmed by XRD, SEM and EDX analysis, respectively. The dependency of hardness and thickness of the coatings on HER and OER were examined, and results were discussed.

Keywords: electrocatalytic behavior, HER, Ni-W alloy, OER

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Authors: Okuyade Ighoroje Wilson Ata

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Magneto-hydrodynamic mixed convective chemically reacting fluid flow through two parallel vertical plates channel with Hall, radiation, and chemical reaction effects are examined. The fluid is assumed to be chemically reactive, electrically conducting, magnetically susceptible, viscous, incompressible, and Newtonian; the plates are porous, electrically conductive, and heated to a high-temperature regime to generate thermal rays. The flow system is highly interactive, such that cross/double diffusion is present. The governing equations are partial differential equations transformed into ordinary differential equations using similarity transformation and solved by the method of Homotopy Perturbation. Expressions for the concentration, temperature, velocity, Nusselt number, Sherwood number, and Wall shear stress are obtained, computed, and presented graphically and tabularly. The analysis of results shows, amongst others, that an increase in the Raleigh number increases the main velocity and temperature but decreases the concentration. More so, an increase in chemical reaction rate increases the main velocity, temperature, rate of heat transfer from the terminal plate, the rate of mass transfer from the induced plate, and Wall shear stress on both the induced and terminal plates, decreasing the concentration, and the mass transfer rate from the terminal plate. Some of the obtained results are benchmarked with those of existing literature and are in consonance.

Keywords: chemical reaction, hall effect, magneto-hydrodynamic, radiation, vertical plates channel

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Authors: Khaliun Nyambayar, Nomindari Azzaya, Batkhuyag Purevjav

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Pharmacovigilance was officially introduced in Mongolia in 2003, in accordance with the Health Minister Order 183 for the registry of adverse drug reactions (ADR), approved in 2006 and was reviewed in 2010. This study was designed to evaluate the incidence and common types of adverse drug reactions among hospitalized children, the frequency of adverse drug reaction reported by health care providers, and the follow-up processes resulting from adverse drug reactions. A retrospective study of paediatric patients who experienced an adverse drug reaction from 2015 to 2019, extracted from the “yellow” card at the State Research Center for Maternal and Child Health, (city). A total of 417 adverse drug reactions were reported with an overall incidence was 80 (21.5%). Adverse reactions resulting from the use of antibiotics (particularly gentamycin, cephalosporins, and vancomycin) were usually mild. ADR’s were reported by physicians and nurses (93.8%), pharmacists (6.25%). Although documentation of physician notification occurred for 93% of adverse drug reactions, only 29% of cases were documented in the patient's medical chart, 13% included follow-up education for individuals involved, and 10% were updated in the allergy profile of the hospital computer system. Measures to improve the detection and reporting of adverse drug reactions by all health care professionals should be improved, to enhance our understanding of the nature and impact of these reactions in children.

Keywords: adverse drug reaction, pediatric, yellow card, Mongolia

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Authors: Weerinda Appamana, Jirapong Keawkoon, Yamonporn Pacthong, Jirathiti Chitsanguansuk, Yanyong Sookklay

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In the present work, spinning disc reactor has been used for the intensification of synthesis of biodiesel from refined palm oil (RPO) based on the transesterification reaction. Experiments have been performed using different spinning disc surface and under varying operating parameters viz. molar ratio of oil to methanol (over the range of 1:4.5–1:9), rotational speed (over the range of 500–2,000 rpm), total flow rate (over the range of 260-520 ml/min), and KOH catalyst loading of 1.50% by weight of oil. Maximum FAME (fatty acid methyl esters) yield (97.5 %) of biodiesel from RPO was obtained at oil to methanol ratio of 1:6, temperature of 60 °C, and rotational speed of 1500 rpm and flow rate of 520 mL/min using groove disc at KOH catalyst loading of 1.5 wt%. Also, higher yield efficiency (biodiesel produced per unit energy consumed) was obtained for using the spinning disc reactor based approach as compared to the ultrasound hydrodynamic cavitation and conventional mechanical stirrer reactors. It obviously offers a significant reduction in the reaction time for the transesterification, especially when compared with the reaction time of 90 minutes required for the conventional mechanical stirrer. It can be concluded that the spinning disk reactor is a promising alternative method for continuous biodiesel production.

Keywords: spinning disc reactor, biodiesel, process intensification, yield efficiency

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Authors: Alireza Bahramian

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High-purity TiO₂ nanoparticles (NPs) with size ranging between 50 nm and 100 nm are synthesized from titanium slag through sulphate route under sonochemical procedure. The effect of dissolution parameters such as the sulfuric acid/slag weight ratio, caustic soda concentration, digestion temperature and time, and initial particle size of the dried slag on the extraction efficiency of TiO₂ and removal of iron are examined. By optimizing the digestion conditions, a rutile TiO₂ powder with surface area of 42 m²/g and mean pore diameter of 22.4 nm were prepared. A thermo-kinetic analysis showed that the digestion temperature has an important effect, while the acid/slag weight ratio and initial size of the slag has a moderate effect on the dissolution rate. The shrinking-core model including both chemical surface reaction and surface diffusion is used to describe the leaching process. A low value of activation energy, 38.12 kJ/mol, indicates the surface chemical reaction model is a rate-controlling step. The kinetic analysis suggested a first order reaction mechanism with respect to the acid concentrations.

Keywords: TiO₂ nanoparticles, titanium slag, dissolution rate, sonochemical method, thermo-kinetic study

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Authors: Rawaz A. Ahmed, Katherine Huddersman

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High-lipid Fats, Oils and Grease (FOGs) from wastewater are underutilized despite their potential for conversion into valuable fuels; this work describes a surface-functionalized fibrous Polyacrylonitrile (PAN) mesh as a novel heterogeneous acid catalyst for the conversion of free fatty acids (FFAs), via a catalytic esterification process into biodiesel. The esterification of stearic acid (SA) with methanol was studied over an acidified PAN solid acid catalyst. Disappearance of the carboxylic acid (C=O) peak of the stearic acid at 1696 cm-1 in the FT-IR spectrum with the associated appearance of the ester (C=O) peak at 1739 cm-1 confirmed the production of the methyl stearate. This was further supported by 1H NMR spectra with the appearance of the ester (-CH₂OCOR) at 3.60-3.70 ppm. Quantitate analysis by GC-FID showed the catalyst has excellent activity with >95 % yield of methyl stearate (MS) at 90 ◦C after 3 h and a molar ratio of methanol to SA of 35:1. To date, to our best knowledge, there is no research in the literature on the esterification reaction for biodiesel production using a modified PAN mesh as a catalyst. It is noteworthy that this acidified PAN mesh catalyst showed comparable activity to conventional Brönsted acids, namely H₂SO₄ and p-TSA, as well as exhibiting higher activity than various other heterogeneous catalysts such as zeolites, ion-exchange resins and acid clay.

Keywords: fats oil and greases (FOGs), free fatty acid, esterification reaction, methyl ester, PAN

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Authors: Dajana Gašo-Sokač, Valentina Bušić

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Deep eutectic solvents (DES) are liquids composed of two or three safe, inexpensive components, often interconnected by noncovalent hydrogen bonds which produce eutectic mixture whose melting point is lower than that of each component. No data in literature have been found on the quaternization reaction in DES. The use of DES have several advantages: they are environmentally benign and biodegradable, easy for purification and simple for preparation. An environmentally sustainable method for preparing quaternary salts of izonicotinamide and substituted 2-bromoacetophenones was demonstrated here using choline chloride-based DES. The quaternization reaction was carried out by three synthetic approaches: conventional method, microwave and ultrasonic irradiation. We showed that the highest yields were obtained by the microwave method.

Keywords: deep eutectic solvents, izonicotinamide salts, microwave synthesis, ultrasonic irradiation

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Authors: X. Han, S. Duan, C. Liu, C. Zhou, W. Zhu, L. Kong

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The ionic imprinting technique refers to the three-dimensional rigid structure with the fixed pore sizes, which was formed by the binding interactions of ions and functional monomers and used ions as the template, it has a high level of recognition to the ionic template. The preparation of monolithic column by the in-situ polymerization need to put the compound of template, functional monomers, cross-linking agent and initiating agent into the solution, dissolve it and inject to the column tube, and then the compound will have a polymerization reaction at a certain temperature, after the synthetic reaction, we washed out the unread template and solution. The monolithic columns are easy to prepare, low consumption and cost-effective with fast mass transfer, besides, they have many chemical functions. But the monolithic columns have some problems in the practical application, such as low-efficiency, quantitative analysis cannot be performed accurately because of the peak shape is wide and has tailing phenomena; the choice of polymerization systems is limited and the lack of theoretical foundations. Thus the optimization of components and preparation methods is an important research direction. During the preparation of ionic imprinted monolithic columns, pore-forming agent can make the polymer generate the porous structure, which can influence the physical properties of polymer, what’ s more, it can directly decide the stability and selectivity of polymerization reaction. The compounds generated in the pre-polymerization reaction could directly decide the identification and screening capabilities of imprinted polymer; thus the choice of pore-forming agent is quite critical in the preparation of imprinted monolithic columns. This article mainly focuses on the research that when using different pore-forming agents, the impact of zinc ion imprinted monolithic column on the enrichment performance of zinc ion.

Keywords: high performance liquid chromatography (HPLC), ionic imprinting, monolithic column, pore-forming agent

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Authors: Manoj K. Sharma, Neha Grover

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Dynamical cluster decay model (DCM) is applied to study the decay mechanism of 118Xe* nucleus in reference to recent data on 28Si + 90Zr → 118Xe* reaction, as an extension of our previous work on the dynamics of 112Xe* nucleus. It is relevant to mention here that DCM is based on collective clusterization approach, where emission probability of different decay paths such as evaporation residue (ER), intermediate mass fragments (IMF) and fission etc. is worked out on parallel scale. Calculations have been done over a wide range of center of mass energies with Ec.m. = 65 - 92 MeV. The evaporation residue (ER) cross-sections of 118Xe* compound nucleus are fitted in reference to available data, using spherical and quadrupole (β2) deformed choice of decaying fragments within the optimum orientations approach. It may be noted that our calculated cross-sections find decent agreement with experimental data and hence provide an opportunity to analyze the exclusive role of deformations in view of fragmentation behavior of 118Xe* nucleus. The possible contribution of IMF fragments is worked out and an extensive effort is being made to analyze the role of excitation energy, angular momentum, diffuseness parameter and level density parameter to have better understanding of the decay patterns governed in the dynamics of 28Si + 90Zr → 118Xe* reaction.

Keywords: cross-sections, deformations, fragmentation, angular momentum

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Authors: Rasaq Kareem, Jacob Gbadeyan

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In this study, analysis of the entropy generation of an unsteady reactive hydromagnetic generalized couette fluid flow of a two-step exothermic chemical reaction through a channel with isothermal wall temperature under the influence of different chemical kinetics namely: Sensitized, Arrhenius and Bimolecular kinetics was investigated. The modelled nonlinear dimensionless equations governing the fluid flow were simplified and solved using the combined Laplace Differential Transform Method (LDTM). The effects of fluid parameters associated with the problem on the fluid temperature, entropy generation rate and Bejan number were discussed and presented through graphs.

Keywords: couette, entropy, exothermic, unsteady

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Authors: Amin Mojiri, Akiyoshi Ohashi, Tomonori Kindaichi

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Synthetic domestic wastewater was treated via combining treatment methods, including electrochemical oxidation, adsorption, and sequencing batch reactor (SBR). In the upper part of the reactor, an anode and a cathode (Ti/RuO₂-IrO₂) were organized in parallel for the electrochemical oxidation procedure. Sodium sulfate (Na₂SO₄) with a concentration of 2.5 g/L was applied as the electrolyte. The voltage and current were fixed on 7.50 V and 0.40 A, respectively. Then, 15% working value of the reactor was filled by activated sludge, and 85% working value of the reactor was added with synthetic wastewater. Powdered cockleshell, 1.5 g/L, was added in the reactor to do ion-exchange. Response surface methodology was employed for statistical analysis. Reaction time (h) and pH were considered as independent factors. A total of 97.0% biochemical oxygen demand, 99.9% phosphorous and 88.6% cadmium were eliminated at the optimum reaction time (80.0 min) and pH (6.4).

Keywords: adsorption, electrochemical oxidation, metals, SBR

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Authors: Amr AbdelAzim Ali, G. A. Elsheikh, Moutaz M. Hegazy

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Reaction wheels (RWs) are generally used as main actuator in the attitude control system (ACS) of spacecraft (SC) for fast orientation and high pointing accuracy. In order to achieve the required accuracy for the RWs model, the main characteristics of the RWs that necessitate analysis during the ACS design phase include: technical features, sequence of operating and RW control logic are included in function (behavior) model. A mathematical model is developed including the various errors source. The errors in control torque including relative, absolute, and error due to time delay. While the errors in angular velocity due to differences between average and real speed, resolution error, loose in installation of angular sensor, and synchronization errors. The friction torque is presented in the model include the different feature of friction phenomena: steady velocity friction, static friction and break-away torque, and frictional lag. The model response is compared with the experimental torque and frequency-response characteristics of tested RWs. Based on the created RW model, some criteria of optimization based control torque allocation problem can be recommended like: avoiding the zero speed crossing, bias angular velocity, or preventing wheel from running on the same angular velocity.

Keywords: friction torque, reaction wheels modeling, software in the loop, spacecraft attitude control

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Authors: Atena Naeimi, Asghar Amiri, Zahra Ghasemi

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A stable suspension of nanocomposite simple manganese(III) meso-tetraphenylporphyrin nanoaggregates and Ag was prepared by a host–guest procedure, in which ethanol and water are used as ‘green’ solvents. The oxidation of alcohols by tetrabutylammonium Peroxomonosulfate(TP) were efficiently enhanced with excellent selectivity under the influence of simple Mn(TPP)OAc (TPP = meso-tetraphenylporphyrin) nanoparticles. Enhanced stabilities and activities were achieved with nanostructured Mn catalysts compared to those of the individual counterparts in solution according to turnover numbers and UV/Vis studies. The title nanocatalyst facilitates a greener reaction because the reaction solvent is water and TP is safe to use. The efficiency of the oxidation system depends critically upon the steric hindrances and electronic structures of both nitrogen donor ligand sand porphyrin nanoparticles.

Keywords: oxidation, nanoaggregates, porphyrinoids, silver

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Authors: Kwon Eunhee, Park Dongcheon, Jung Jaemin

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In countries around the world, environmental regulations are being strengthened, and Korea is no exception to this trend, which means that environment pollution and the environmental load have recently become a significant issue. For this reason, in this study limestone was replaced with cementitious powder to reduce the volume of construction waste as well as the emission of carbon dioxide caused by Tal-carbonate reaction. The research found that cementitious powder can be used as a substitute for limestone. However, the mix proportions of fine aggregate and powder included in the cementitious powder appear to have a great effect on substitution. Thus, future research should focus on developing a technology that can effectively separate and discharge fine aggregate and powder in the cementitious powder.

Keywords: waste cementitious powder, fine aggregate powder, CO2 emission, decarbonation reaction, calcining process

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Authors: Jong-Ho Moon, Dong-Ho Lee, Hyunuk Kim, Young Cheol Park, Jong-Seop Lee, Jae-deok Jeon, Hyung-Keun Lee

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A novel membrane reactor process for DMC synthesis from carbon dioxide has been developing in Korea Institute of Energy Research. The scheme of direct synthesis of DMC from CO₂ and Methanol is 'CO₂ + 2MeOH ↔ DMC + H₂O'. Among them, reactants are CO₂ and MeOH, product is DMC, and byproduct is H₂O (water). According to Le Chatelier’s principle, removing byproduct (water) can shift the reaction equilibrium to the right (DMC production). The main purpose of this process is removing water during the reaction. For efficient in situ water removal (dehydration) and DMC separation, zeolite 4A membranes with very small pore diameter and hydrophilicity were introduced. In this study, pervaporation performances of binary and ternary DMC / methanol / water mixtures were evaluated.

Keywords: dimehtyl carbonate, methanol, water, zeolite membrane, pervaporation

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Authors: Himanshu Singh, Rishi Kant, Shantanu Bhattacharya

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This paper adopts a top-down approach for mathematical modeling to predict the size reduction from micro to nano-scale through persistent etching. The process is simulated using a finite difference approach. Previously, various researchers have simulated the etching process for 1-D and 2-D substrates. It consists of two processes: 1) Convection-Diffusion in the etchant domain; 2) Chemical reaction at the surface of the particle. Since the process requires analysis along moving boundary, partial differential equations involved cannot be solved using conventional methods. In 1-D, this problem is very similar to Stefan's problem of moving ice-water boundary. A fixed grid method using finite volume method is very popular for modelling of etching on a one and two dimensional substrate. Other popular approaches include moving grid method and level set method. In this method, finite difference method was used to discretize the spherical diffusion equation. Due to symmetrical distribution of etchant, the angular terms in the equation can be neglected. Concentration is assumed to be constant at the outer boundary. At the particle boundary, the concentration of the etchant is assumed to be zero since the rate of reaction is much faster than rate of diffusion. The rate of reaction is proportional to the velocity of the moving boundary of the particle. Modelling of the above reaction was carried out using Matlab. The initial particle size was taken to be 50 microns. The density, molecular weight and diffusion coefficient of the substrate were taken as 2.1 gm/cm3, 60 and 10-5 cm2/s respectively. The etch-rate was found to decline initially and it gradually became constant at 0.02µ/s (1.2µ/min). The concentration profile was plotted along with space at different time intervals. Initially, a sudden drop is observed at the particle boundary due to high-etch rate. This change becomes more gradual with time due to declination of etch rate.

Keywords: particle size reduction, micromixer, FDM modelling, wet etching

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Authors: S. Khurram, N. Mubashar

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The paper examines, through the lens of Postcolonial Theory, how natives resist and react in Derrek Walcott’s “Dream on Monkey Mountain”. It aims at how natives, for being ‘recognized and reformed’, mimic and adapt the white’s ways of living. It also focuses how Walcott expresses natives’ reaction when they cannot construct their identity. Moreover, the paper exploits the Homi. K Bhaba’s concept of Mimicry and Berry’s concepts of Hybridity to explain Caribbean native’s plight. Furthermore, it bring forth Walcott’s deep insight into the psychology of the Caribbean natives. He digs deep into the colonial discourse to reconstruct post-colonial identity and he, as a post-colonial writer, does so by deconstructing colonial ideology of racism by resisting against it.

Keywords: postcolonial theory, mimicry, hybridity, reaction

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Authors: N. Tugrul, A. S. Kipcak, E. Moroydor Derun, S. Piskin

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Zinc borate is an important boron compound that can be used as multi-functional flame retardant additive due to its high dehydration temperature property. In this study, the raw materials of ZnSO4.7H2O, NaOH and H3BO3 were characterized by X-Ray Diffraction (XRD) and Fourier Transform Infrared Spectroscopy (FT-IR) and used in the synthesis of zinc borates. The synthesis parameters were set to 100°C reaction temperature and 120 minutes of reaction time, with different molar ratio of starting materials (ZnSO4.7H2O:NaOH:H3BO3). After the zinc borate synthesis, the identifications of the products were conducted by XRD and FT-IR. As a result, Zinc Oxide Borate Hydrate [Zn3B6O12.3.5H2O], were synthesized at the molar ratios of 1:1:3, 1:1:4, 1:2:5 and 1:2:6. Among these ratios 1:2:6 had the best results.

Keywords: Zinc borate, ZnSO4.7H2O, NaOH, H3BO3, XRD, FT-IR

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Authors: Renzhi Qi, Zhaoping Zhong

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Under the dual pressure of the global energy crisis and environmental pollution, avoiding the consumption of non-renewable fossil fuels based on carbon as the energy carrier and developing and utilizing non-carbon energy carriers are the basic requirements for the future new energy economy. Electrocatalyst for water splitting plays an important role in building sustainable and environmentally friendly energy conversion. The oxygen evolution reaction (OER) is essentially limited by the slow kinetics of multi-step proton-electron transfer, which limits the efficiency and cost of water splitting. In this work, CeO₂@NiCo-NRGO/NF hybrid materials were prepared using nickel foam (NF) and nitrogen-doped reduced graphene oxide (NRGO) as conductive substrates by multi-step hydrothermal method and were used as highly efficient catalysts for OER. The well-connected nanosheet array forms a three-dimensional (3D) network on the substrate, providing a large electrochemical surface area with abundant catalytic active sites. The doping of CeO₂ in NiCo-NRGO/NF electrocatalysts promotes the dispersion of substances and its synergistic effect in promoting the activation of reactants, which is crucial for improving its catalytic performance against OER. The results indicate that CeO₂@NiCo-NRGO/NF only requires a lower overpotential of 250 mV to drive the current density of 10 mA cm-2 for an OER reaction of 1 M KOH, and exhibits excellent stability at this current density for more than 10 hours. The double layer capacitance (Cdl) values show that CeO₂@NiCo-NRGO/NF significantly affects the interfacial conductivity and electrochemically active surface area. The hybrid structure could promote the catalytic performance of oxygen evolution reaction, such as low initial potential, high electrical activity, and excellent long-term durability. The strategy for improving the catalytic activity of NiCo-LDH can be used to develop a variety of other electrocatalysts for water splitting.

Keywords: CeO₂, reduced graphene oxide, NiCo-layered double hydroxide, oxygen evolution reaction

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Authors: Tzu-Wen Liu, Yi-Feng Lin, Yu-Shao Chen

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CO_2 is believed to be partly responsible for changes to the global climates. Carbon capture and storage (CCS) is one way to reduce carbon dioxide emissions in the past. Recently, how to convert the captured CO_2 into fine chemicals gets lots of attention owing to reducing carbon dioxide emissions and providing greener feedstock for the chemicals industry. A variety of products can be manufactured from carbon dioxide and the most attractive products are cyclic carbonates. Therefore, the kind of catalyst plays an important role in cycloaddition of carbon dioxide to epoxides. Magnesium oxide can be an efficiency heterogeneous catalyst for the cycloaddition of carbon dioxide to epoxides because magnesium oxide has both acid and base active sites and can provide the adsorption of carbon dioxide, promoting ring-opening reaction. Spinning disk reactor (SDR) is one of the device of high-gravity technique and has successfully used for synthesis of nanoparticles by precipitation methods because of the high mass transfer rate. Synthesis of nanoparticles in SDR has advantages of low energy consumption and easy to scale up. The aim of this research is to synthesize magnesium hydroxide nanoparticles in SDR as precursors for magnesium oxide. Experimental results showed that the calcination temperature of magnesium hydroxide to magnesium oxide, and the pressure and temperature of cycloaddition reaction had significantly effect on the conversion and selectivity of the reaction.

Keywords: magnesium oxide, catalyst, cycloaddition, spinning disk reactor, carbon dioxide

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Authors: Claudia Matassa, Matthias Hohne, Dominic Ormerod, Yamini Satyawali

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Chiral amines integrate the backbone of several active pharmaceutical ingredients (APIs) used in modern medicine for the treatment of a vast range of diseases. Despite the demand, their synthesis remains challenging. Besides a range of chemicals and enzymatical methods, chiral amine synthesis using transaminases (EC 2.6.1.W) represents a useful alternative to access this important class of compounds. Even though transaminases exhibit excellent stereo and regioselectivity and the potential for high yield, the reaction suffers from a number of challenges, including the thermodynamic equilibrium, product inhibition, and low substrate solubility. In this work, we demonstrate a membrane assisted strategy for addressing these challenges. It involves the use of high molecular weight (HMW) amine donors for the transaminase-catalyzed synthesis of 4-phenyl-2-butylamine in both aqueous and organic solvent media. In contrast to common amine donors such as alanine or isopropylamine, these large molecules, provided in excess for thermodynamic equilibrium shifting, are easily retained by commercial nanofiltration membranes; thus a selective permeation of the desired smaller product amine is possible. The enzymatic transamination in aqueous media, combined with selective product removal shifted the equilibrium enhancing substrate conversion by an additional 25% compared to the control reaction. Along with very efficient amine product removal, there was undesirable loss of ketone substrate and low product concentration was achieved. The system was therefore further improved by performing the reaction in organic solvent (n-heptane). Coupling the reaction system with membrane-assisted product removal resulted in a highly concentrated and relatively pure ( > 97%) product solution. Moreover, a product yield of 60% was reached, compared to 15% without product removal.

Keywords: amine donor, chiral amines, in situ product removal, transamination

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Authors: Kristina Pflug, Markus Busch

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Being able to predict polymer properties and processing behavior based on the applied operating reaction conditions in one of the key challenges in modern polymer reaction engineering. Especially, for cost-intensive processes such as the high-pressure polymerization of low-density polyethylene (LDPE) with high safety-requirements, the need for simulation-based process optimization and product design is high. A multi-scale modelling approach was set-up and validated via a series of high-pressure mini-plant autoclave reactor experiments. The approach starts with the numerical modelling of the complex reaction network of the LDPE polymerization taking into consideration the actual reaction conditions. While this gives average product properties, the complex polymeric microstructure including random short- and long-chain branching is calculated via a hybrid Monte Carlo-approach. Finally, the processing behavior of LDPE -its melt flow behavior- is determined in dependence of the previously determined polymeric microstructure using the branch on branch algorithm for randomly branched polymer systems. All three steps of the multi-scale modelling approach can be independently validated against analytical data. A triple-detector GPC containing an IR, viscosimetry and multi-angle light scattering detector is applied. It serves to determine molecular weight distributions as well as chain-length dependent short- and long-chain branching frequencies. 13C-NMR measurements give average branching frequencies, and rheological measurements in shear and extension serve to characterize the polymeric flow behavior. The accordance of experimental and modelled results was found to be extraordinary, especially taking into consideration that the applied multi-scale modelling approach does not contain parameter fitting of the data. This validates the suggested approach and proves its universality at the same time. In the next step, the modelling approach can be applied to other reactor types, such as tubular reactors or industrial scale. Moreover, sensitivity analysis for systematically varying process conditions is easily feasible. The developed multi-scale modelling approach finally gives the opportunity to predict and design LDPE processing behavior simply based on process conditions such as feed streams and inlet temperatures and pressures.

Keywords: low-density polyethylene, multi-scale modelling, polymer properties, reaction engineering, rheology

Procedia PDF Downloads 124

Authors: H. Arceo, S. Rincon, C. Ben-Youssef, J. Rivera, A. Zepeda

Abstract:

Biodiesel has emerged as a material with great potential as a renewable energy replacement to current petroleum-based diesel. Recently, biodiesel production is focused on the development of more efficient, sustainable process with lower costs of production. In this sense, a “green” approach to biodiesel production has stimulated the use of sustainable heterogeneous acid catalysts, that are better alternatives to conventional processes because of their simplicity and the simultaneous promotion of esterification and transesterification reactions from low-grade, highly-acidic and water containing oils without the formation of soap. The focus of this methodology is the development of new heterogeneous catalysts that under ordinary reaction conditions could reach yields similar to homogeneous catalysis. In recent years, metal organic frameworks (MOF) have attracted much interest for their potential as heterogeneous acid catalysts. They are crystalline porous solids formed by association of transition metal ions or metal–oxo clusters and polydentate organic ligands. This hybridization confers MOFs unique features such as high thermal stability, larger pore size, high specific area, high selectivity and recycling potential. Thus, MOF application could be a way to improve the biodiesel production processes. In this work, we evaluated the catalytic activity of MOF [(4,4-bipyridine)2(O₂CCH₃)2Zn]n (MOF Zn-I) for the synthesis of biodiesel from canola oil. The reaction conditions were optimized using the response surface methodology with a compound design central with 24. The variables studied were: Reaction temperature, amount of catalyst, molar ratio oil: MetOH and reaction time. The preparation MOF Zn-I was performed by mixing 5 mmol 4´4 dipyridine dissolved in 25 mL methanol with 10 mmol Zn(O₂CCH₃)₂ ∙ 2H₂O in 25 mL water. The crystals were obtained by slow evaporation of the solvents at 60°C for 18 h. The prepared catalyst was characterized using X-ray diffraction (XRD) and Fourier transform infrared spectrometer (FT-IR). The prepared catalyst was characterized using X-ray diffraction (XRD) and Fourier transform infrared spectrometer (FT-IR). Experiments were performed using commercially available canola oil in ace pressure tube under continuous stirring. The reaction was filtered and vacuum distilled to remove the catalyst and excess alcohol, after which it was centrifuged to separate the obtained biodiesel and glycerol. 1H NMR was used to calculate the process yield. GC-MS was used to quantify the fatty acid methyl ester (FAME). The results of this study show that the acid catalyst MOF Zn-I could be used as catalyst for biodiesel production through heterogeneous transesterification of canola oil with FAME yield 82 %. The optimum operating condition for the catalytic reaction were of 142°C, 0.5% catalyst/oil weight ratio, 1:30 oil:MeOH molar ratio and 5 h reaction time.

Keywords: fatty acid methyl ester, heterogeneous acid catalyst, metal organic framework, transesterification

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Authors: S. Sharma, U. Batra, S. Kapoor, A. Dua

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In this study, the effects and interactions of reaction time and capping agent assistance during sol-gel synthesis of magnesium substituted hydroxyapatite nanopowder (MgHA) on hydroxyapatite (HA) to β-tricalcium phosphate (β-TCP) ratio, Ca/P ratio and mean crystallite size was examined experimentally as well as through statistical analysis. MgHA nanopowders were synthesized by sol-gel technique at room temperature using aqueous solution of calcium nitrate tetrahydrate, magnesium nitrate hexahydrate and potassium dihydrogen phosphate as starting materials. The reaction time for sol-gel synthesis was varied between 15 to 60 minutes. Two process routes were followed with and without addition of triethanolamine (TEA) in the solutions. The elemental compositions of as-synthesized powders were determined using X-ray fluorescence (XRF) spectroscopy. The functional groups present in the as-synthesized MgHA nanopowders were established through Fourier Transform Infrared Spectroscopy (FTIR). The amounts of phases present, Ca/P ratio and mean crystallite sizes of MgHA nanopowders were determined using X-ray diffraction (XRD). The HA content in biphasic mixture of HA and β-TCP and Ca/P ratio in as-synthesized MgHA nanopowders increased effectively with reaction time of sols (p < 0.0001, two way Anova), however, these were independent of TEA addition (p > 0.15, two way Anova). The MgHA nanopowders synthesized with TEA assistance exhibited 14 nm lower crystallite size (p < 0.018, 2 sample t-test) compared to the powder synthesized without TEA assistance.

Keywords: capping agent, hydroxyapatite, regression analysis, sol-gel, 2- sample t-test, two-way analysis of variance (ANOVA)

Procedia PDF Downloads 370

Authors: Aman Sharma, Sonali Sengupta

Abstract:

The study explores the utility of Bayesian optimization in tuning the physical and chemical parameters of reactions in an offline experimental setup. A comparative analysis of the influence of the acquisition function on the optimization performance is also studied. For proxy first and second-order reactions, the results are indifferent to the acquisition function used, whereas, while studying the parameters for oxidative desulphurization of thiophene in an offline setup, upper confidence bound (UCB) provides faster convergence along with a marginal trade-off in the maximum conversion achieved. The work also demarcates the critical number of independent parameters and input observations required for both sequential and offline reaction setups to yield tangible results.

Keywords: acquisition function, Bayesian optimization, desulfurization, kinetics, thiophene

Procedia PDF Downloads 182

Authors: F. Jafari, S. GharehzadehShirazi, S. Khodabakhshi

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An efficient, simple, and environmentally benign procedure for the one-pot synthesis of dicoumarols was reported. The reaction entails the condensation of aryl glyoxals and 4-hydroxyxoumarin in the presence of catalytic amount of zinc oxide nanoparticles (ZnO NPs) as recyclable catalyst in aqueous media. High product yields and use of clean conditions are important factors of green chemistry.Part of our continued interest to achieve high atom economic reactions by the use safe catalysts. The reaction mixture was refluxed with catalytic amount (3 mol%) of zinc oxide nanoparticles.Reducing the amount of toxic waste and byproducts arising from chemical reactions is an important issue in the context of green chemistry. In comparison with commonly organic solvents, the aqueous media is cheaper and more environmentally friendly. Avoiding the use of organic solvents is an important way to prevent waste in chemical processes. In the context of green and sustainable chemistry, one ofthe most promising approaches is the use of water as the reaction media. In recent years, there has been increasing recognition that water is an attractive media for manyorganic reactions. Using water continues to attract wide attention among synthetic chemists in the design of new synthetic methods.

Keywords: zinc oxide, dicoumarol, aryl glyoxal, green chemistry, catalyst

Procedia PDF Downloads 354